(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one

C17H27NO4 — CID 118930969

IUPAC(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C17H27NO4/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6/h1,11-15H,8-10H2,2-6H3/t12-,13+,14+,15-/m0/s1
InChIKeyZJBRSWIGLASELQ-YJNKXOJESA-N
MW309.41 g/mol
LogP1.52
Rot. Bonds5

About (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one

(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one (PubChem CID 118930969) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
PubChem CID118930969
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
SMILESC#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC
InChIInChI=1S/C17H27NO4/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6/h1,11-15H,8-10H2,2-6H3/t12-,13+,14+,15-/m0/s1
InChIKeyZJBRSWIGLASELQ-YJNKXOJESA-N
XLogP1.52
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 45137315
[(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium
CID 58149472
(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2-amino-4-methylpentan-1-one
CID 58149473
tert-butyl (3aS,6R,6aR)-6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 58149481
tert-butyl 6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 75095875
tert-butyl 6-(2-cyclopropylethynyl)-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76659881
6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylic acid
CID 87205380
6-ethynyl-3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole
CID 91224686
1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methylpentan-1-one
CID 129228628
tert-butyl (3aS,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 129228968
1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one
CID 132160211
[1-[(3aS)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]azanium
CID 143961892

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The IUPAC name of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one (CID 118930969) is (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one.
What is the SMILES notation for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The canonical SMILES for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one is C#C[C@@H]1CN(C(=O)[C@@H](C)CC(C)C)[C@H]2[C@@H]1OCC2(OC)OC.
What is the InChIKey of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
The InChIKey is ZJBRSWIGLASELQ-YJNKXOJESA-N. The full InChI is InChI=1S/C17H27NO4/c1-7-13-9-18(16(19)12(4)8-11(2)3)15-14(13)22-10-17(15,20-5)21-6/h1,11-15H,8-10H2,2-6H3/t12-,13+,14+,15-/m0/s1.
What are the key properties of (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one?
(2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one has a molecular weight of 309.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-2,4-dimethylpentan-1-one is sourced from PubChem (CID 118930969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).